CID 493718

Schembl7701985

Structural Information

Molecular Formula
C14H10N6O2
SMILES
C1=CC(=CC=C1CN2C=C(C3=C(N=CN=C32)N)C#N)[N+](=O)[O-]
InChI
InChI=1S/C14H10N6O2/c15-5-10-7-19(14-12(10)13(16)17-8-18-14)6-9-1-3-11(4-2-9)20(21)22/h1-4,7-8H,6H2,(H2,16,17,18)
InChIKey
WVDRRLFTHQZGNJ-UHFFFAOYSA-N
Compound name
4-amino-7-[(4-nitrophenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

294.08652 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.09380 170.1
[M+Na]+ 317.07574 180.4
[M-H]- 293.07924 172.0
[M+NH4]+ 312.12034 180.6
[M+K]+ 333.04968 170.2
[M+H-H2O]+ 277.08378 157.2
[M+HCOO]- 339.08472 188.9
[M+CH3COO]- 353.10037 209.3
[M+Na-2H]- 315.06119 176.3
[M]+ 294.08597 163.8
[M]- 294.08707 163.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe